1-(benzenesulfonyl)-4-methyl-1,4-diazepane

C12H18N2O2S — CID 4791843

IUPAC1-(benzenesulfonyl)-4-methyl-1,4-diazepane
SMILESCN1CCCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C12H18N2O2S/c1-13-8-5-9-14(11-10-13)17(15,16)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3
InChIKeyULWSHCAZJYPPII-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.01
Rot. Bonds2

About 1-(benzenesulfonyl)-4-methyl-1,4-diazepane

1-(benzenesulfonyl)-4-methyl-1,4-diazepane (PubChem CID 4791843) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-methyl-1,4-diazepane
PubChem CID4791843
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name1-(benzenesulfonyl)-4-methyl-1,4-diazepane
SMILESCN1CCCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C12H18N2O2S/c1-13-8-5-9-14(11-10-13)17(15,16)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3
InChIKeyULWSHCAZJYPPII-UHFFFAOYSA-N
XLogP1.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(benzenesulfonyl)-4-methyl-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-methyl-1,4-diazepane?
The IUPAC name of 1-(benzenesulfonyl)-4-methyl-1,4-diazepane (CID 4791843) is 1-(benzenesulfonyl)-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-(benzenesulfonyl)-4-methyl-1,4-diazepane?
The canonical SMILES for 1-(benzenesulfonyl)-4-methyl-1,4-diazepane is CN1CCCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-methyl-1,4-diazepane?
The InChIKey is ULWSHCAZJYPPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-13-8-5-9-14(11-10-13)17(15,16)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-4-methyl-1,4-diazepane?
1-(benzenesulfonyl)-4-methyl-1,4-diazepane has a molecular weight of 254.35 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-methyl-1,4-diazepane is sourced from PubChem (CID 4791843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).